4-hydroxy-3-[(E)-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]iminomethyl]chromen-2-one

C22H12N2O5S — CID 135472690

IUPAC4-hydroxy-3-[(E)-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]iminomethyl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csc(/N=C/c2c(O)c3ccccc3oc2=O)n1
InChIInChI=1S/C22H12N2O5S/c25-19-13-6-2-4-8-18(13)29-21(27)15(19)10-23-22-24-16(11-30-22)14-9-12-5-1-3-7-17(12)28-20(14)26/h1-11,25H/b23-10+
InChIKeyMULYMYZBKJFARB-AUEPDCJTSA-N
MW416.41 g/mol
LogP4.48
Rot. Bonds3

About 4-hydroxy-3-[(E)-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]iminomethyl]chromen-2-one

4-hydroxy-3-[(E)-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]iminomethyl]chromen-2-one (PubChem CID 135472690) has the molecular formula C22H12N2O5S and a molecular weight of 416.41 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]iminomethyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]iminomethyl]chromen-2-one
PubChem CID135472690
Molecular FormulaC22H12N2O5S
Molecular Weight416.41 g/mol
Exact Mass416.05
IUPAC Name4-hydroxy-3-[(E)-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]iminomethyl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csc(/N=C/c2c(O)c3ccccc3oc2=O)n1
InChIInChI=1S/C22H12N2O5S/c25-19-13-6-2-4-8-18(13)29-21(27)15(19)10-23-22-24-16(11-30-22)14-9-12-5-1-3-7-17(12)28-20(14)26/h1-11,25H/b23-10+
InChIKeyMULYMYZBKJFARB-AUEPDCJTSA-N
XLogP4.48
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-thiazol-4-yl]chromen-2-one
CID 135716195
4-hydroxy-3-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]chromen-2-one
CID 135638599
3-[2-(methylideneamino)-1,3-thiazol-4-yl]chromen-2-one
CID 71419333
3-[(3,5-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one
CID 135460522
4-hydroxy-3-[(E)-(6-methyl-2-pyridinyl)iminomethyl]chromen-2-one
CID 135415446
3-[(4-fluorophenyl)iminomethyl]-4-hydroxychromen-2-one
CID 135437457
3-[2-(2-aminoethenyl)-1,3-thiazol-4-yl]chromen-2-one
CID 154050171
4-hydroxy-3-(quinoxalin-6-yliminomethyl)chromen-2-one
CID 137251028
3-hydroxy-4-[4-[C-methyl-N-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenyl]chromen-2-one
CID 139210840
4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzonitrile
CID 135533419
2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetamide
CID 705931
4-hydroxy-3-[(E)-1,2,4-triazol-4-yliminomethyl]chromen-2-one
CID 135535959

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(E)-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]iminomethyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(E)-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]iminomethyl]chromen-2-one (CID 135472690) is 4-hydroxy-3-[(E)-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]iminomethyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(E)-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]iminomethyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(E)-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]iminomethyl]chromen-2-one is O=c1oc2ccccc2cc1-c1csc(/N=C/c2c(O)c3ccccc3oc2=O)n1.
What is the InChIKey of 4-hydroxy-3-[(E)-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]iminomethyl]chromen-2-one?
The InChIKey is MULYMYZBKJFARB-AUEPDCJTSA-N. The full InChI is InChI=1S/C22H12N2O5S/c25-19-13-6-2-4-8-18(13)29-21(27)15(19)10-23-22-24-16(11-30-22)14-9-12-5-1-3-7-17(12)28-20(14)26/h1-11,25H/b23-10+.
What are the key properties of 4-hydroxy-3-[(E)-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]iminomethyl]chromen-2-one?
4-hydroxy-3-[(E)-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]iminomethyl]chromen-2-one has a molecular weight of 416.41 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]iminomethyl]chromen-2-one is sourced from PubChem (CID 135472690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).